CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193792_s0 (107111)

Formula C₁₀H₁₇NO₄

MW 215.25

InChIKey WHZAFFIKXOOPPQ-YHMJCDSINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 31

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.65

logP 0.6521

PSA 86.96

MR 57.0026

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -166.08366

PM7_Total_Energy_ev -2825.26888

PM7_Electronic_Energy_ev -15966.70726

PM7_Dipole_Debye 3.74774

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.364

PM7_LUMO_Energy_ev -0.76

PM7_COSMO_Area_square_ang 268.13

PM7_COSMO_Volue_cubic_ang 275.94

PM7_Electron_Affinity_ev 0.76

PM7_Ionization_Energy_ev 10.364

PM7_Energy_Gap_ev 9.604

PM7_Global_Hardness_ev 4.802

PM7_Global_Softness_ev 0.20824656393169513

PM7_Chemical_Potential_ev -5.562

PM7_Electronigativity_ev 5.562

PM7_Back_Donation_Energy_ev -1.2005

PM7_Electrophilicity_ev 3.2211416076634736

OPENEYE_Name 2-[(~{E})-[(6~{R})-1-formyl-6-hydroxy-heptylidene]amino]acetic acid

SMILES C(=O)C(=NCC(=O)O)CCCCC(C)O

Canonical_SMILES O=C/C(=N/CC(=O)O)/CCCC[C@H](O)C

InChI 1/C10H17NO4/c1-8(13)4-2-3-5-9(7-12)11-6-10(14)15/h7-8,13H,2-6H2,1H3,(H,14,15)/f/h14H

InChI_3D 1S/C10H17NO4/c1-8(13)4-2-3-5-9(7-12)11-6-10(14)15/h7-8,13H,2-6H2,1H3,(H,14,15)/b11-9+/t8-/m1/s1

AuxInfo 1/1/N:4,8,7,9,5,6,1,10,2,3,11,12,15,13,14/E:(14,15)/F:4,8,7,9,5,6,1,10,2,3,11,12,15,14,13/rA:32cCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:s1;;;s2;s3;s5;s7;s8;s4s9;w2s6;d1;d3;s3;s10;s1;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s14;s15;/rC:;-.5,-.866,0;-2.5,-2.5981,0;2.5,-6.0622,0;0,-1.7321,0;-2,-1.7321,0;.5,-2.5981,0;1,-3.4641,0;1.5,-4.3301,0;2,-5.1962,0;-1.5,-.866,0;1,0,0;-3.5,-2.5981,0;-2,-3.4641,0;1.134,-5.6962,0;-.25,.433,0;2.933,-5.8122,0;2.75,-6.4952,0;2.067,-6.3122,0;.433,-1.4821,0;-.433,-1.9821,0;-2.433,-1.4821,0;-1.567,-1.9821,0;.933,-2.3481,0;.067,-2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;2.433,-4.9462,0;-2.25,-3.8971,0;1.134,-6.1962,0;

Duplicates ChEBI193792_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193792_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193792_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193792_s0.sdf

Formula	C₁₀H₁₇NO₄
MW	215.25
InChIKey	WHZAFFIKXOOPPQ-YHMJCDSINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	31
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.65
logP	0.6521
PSA	86.96
MR	57.0026
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-166.08366
PM7_Total_Energy_ev	-2825.26888
PM7_Electronic_Energy_ev	-15966.70726
PM7_Dipole_Debye	3.74774
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.364
PM7_LUMO_Energy_ev	-0.76
PM7_COSMO_Area_square_ang	268.13
PM7_COSMO_Volue_cubic_ang	275.94
PM7_Electron_Affinity_ev	0.76
PM7_Ionization_Energy_ev	10.364
PM7_Energy_Gap_ev	9.604
PM7_Global_Hardness_ev	4.802
PM7_Global_Softness_ev	0.20824656393169513
PM7_Chemical_Potential_ev	-5.562
PM7_Electronigativity_ev	5.562
PM7_Back_Donation_Energy_ev	-1.2005
PM7_Electrophilicity_ev	3.2211416076634736
OPENEYE_Name	2-[(~{E})-[(6~{R})-1-formyl-6-hydroxy-heptylidene]amino]acetic acid
SMILES	C(=O)C(=NCC(=O)O)CCCCC(C)O
Canonical_SMILES	O=C/C(=N/CC(=O)O)/CCCC[C@H](O)C
InChI	1/C10H17NO4/c1-8(13)4-2-3-5-9(7-12)11-6-10(14)15/h7-8,13H,2-6H2,1H3,(H,14,15)/f/h14H
InChI_3D	1S/C10H17NO4/c1-8(13)4-2-3-5-9(7-12)11-6-10(14)15/h7-8,13H,2-6H2,1H3,(H,14,15)/b11-9+/t8-/m1/s1
AuxInfo	1/1/N:4,8,7,9,5,6,1,10,2,3,11,12,15,13,14/E:(14,15)/F:4,8,7,9,5,6,1,10,2,3,11,12,15,14,13/rA:32cCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:s1;;;s2;s3;s5;s7;s8;s4s9;w2s6;d1;d3;s3;s10;s1;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s14;s15;/rC:;-.5,-.866,0;-2.5,-2.5981,0;2.5,-6.0622,0;0,-1.7321,0;-2,-1.7321,0;.5,-2.5981,0;1,-3.4641,0;1.5,-4.3301,0;2,-5.1962,0;-1.5,-.866,0;1,0,0;-3.5,-2.5981,0;-2,-3.4641,0;1.134,-5.6962,0;-.25,.433,0;2.933,-5.8122,0;2.75,-6.4952,0;2.067,-6.3122,0;.433,-1.4821,0;-.433,-1.9821,0;-2.433,-1.4821,0;-1.567,-1.9821,0;.933,-2.3481,0;.067,-2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;2.433,-4.9462,0;-2.25,-3.8971,0;1.134,-6.1962,0;
Duplicates	ChEBI193792_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193792_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193792_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193792_s0.sdf